3-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide

C19H19N5O3S — CID 38992199

IUPAC3-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide
SMILESCCNc1nc(SCCC(=O)Nc2ccccc2[N+](=O)[O-])nc2ccccc12
InChIInChI=1S/C19H19N5O3S/c1-2-20-18-13-7-3-4-8-14(13)22-19(23-18)28-12-11-17(25)21-15-9-5-6-10-16(15)24(26)27/h3-10H,2,11-12H2,1H3,(H,21,25)(H,20,22,23)
InChIKeyWSHMNXRMJZPJPG-UHFFFAOYSA-N
MW397.46 g/mol
LogP4.09
Rot. Bonds8

About 3-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide

3-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide (PubChem CID 38992199) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is 3-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide
PubChem CID38992199
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name3-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide
SMILESCCNc1nc(SCCC(=O)Nc2ccccc2[N+](=O)[O-])nc2ccccc12
InChIInChI=1S/C19H19N5O3S/c1-2-20-18-13-7-3-4-8-14(13)22-19(23-18)28-12-11-17(25)21-15-9-5-6-10-16(15)24(26)27/h3-10H,2,11-12H2,1H3,(H,21,25)(H,20,22,23)
InChIKeyWSHMNXRMJZPJPG-UHFFFAOYSA-N
XLogP4.09
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyanophenyl)-3-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylpropanamide
CID 24589811
N-(2-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329962
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 2879195
N-benzyl-N'-(2-nitrophenyl)butanediamide
CID 4619061
N-(3-cyanothiophen-2-yl)-2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetamide
CID 40766768
3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
CID 34382681
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 3138497
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylpropanamide
CID 851328
3-chloro-N-(2-nitrophenyl)propanamide
CID 4318991
N-ethyl-2-(2,2,2-trifluoroethylsulfanyl)quinazolin-4-amine
CID 154837193
N-cyclopropyl-2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-2-phenylacetamide
CID 24520045

Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide?
The IUPAC name of 3-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide (CID 38992199) is 3-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for 3-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide?
The canonical SMILES for 3-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide is CCNc1nc(SCCC(=O)Nc2ccccc2[N+](=O)[O-])nc2ccccc12.
What is the InChIKey of 3-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide?
The InChIKey is WSHMNXRMJZPJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-2-20-18-13-7-3-4-8-14(13)22-19(23-18)28-12-11-17(25)21-15-9-5-6-10-16(15)24(26)27/h3-10H,2,11-12H2,1H3,(H,21,25)(H,20,22,23).
What are the key properties of 3-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide?
3-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide has a molecular weight of 397.46 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 38992199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).